[4-fluoro-3-(methoxycarbamoyl)phenyl]boronic acid

• ChemBase ID: 98144
• Molecular Formular: C8H9BFNO4
• Molecular Mass: 212.9707632
• Monoisotopic Mass: 213.06086639
• SMILES: B(c1cc(c(cc1)F)C(=O)NOC)(O)O
• Canonical SMILES: CONC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C8H9BFNO4/c1-15-11-8(12)6-4-5(9(13)14)2-3-7(6)10/h2-4,13-14H,1H3,(H,11,12)
• InChIKey: OJNRHYRWHLOKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-3-(methoxycarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-fluoro-3-(methoxycarbamoyl)phenylboronic acid
• Synonyms: 4-Fluoro-3-[(methoxyamino)carbonyl]benzeneboronic acid 98%

Database IDs

• CAS Number: 913835-47-9
• MDL Number: MFCD08235105
• PubChem SID: 162084604
• PubChem CID: 44717602

CALCULATED PROPERTIES

• Acid pKa: 8.544259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.94771564
• LogD (pH = 7.4): 0.9184761
• Log P: 0.9481
• Molar Refractivity: 46.1452 cm^3
• Polarizability: 18.7368 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C

Safety Information

• Storage Warning: Irritant/Keep Cold